2-amino-2-phenyl-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone;trihydrochloride

C19H30Cl3N5O — CID 119903167

IUPAC2-amino-2-phenyl-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone;trihydrochloride
SMILESCc1nn(C)c(C)c1CN1CCN(C(=O)C(N)c2ccccc2)CC1.Cl.Cl.Cl
InChIInChI=1S/C19H27N5O.3ClH/c1-14-17(15(2)22(3)21-14)13-23-9-11-24(12-10-23)19(25)18(20)16-7-5-4-6-8-16;;;/h4-8,18H,9-13,20H2,1-3H3;3*1H
InChIKeyYYLIBFRIGMTAEK-UHFFFAOYSA-N
MW450.84 g/mol
LogP2.65
Rot. Bonds4

About 2-amino-2-phenyl-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone;trihydrochloride

2-amino-2-phenyl-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone;trihydrochloride (PubChem CID 119903167) has the molecular formula C19H30Cl3N5O and a molecular weight of 450.84 g/mol. Its IUPAC name is 2-amino-2-phenyl-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone;trihydrochloride.

Molecular Properties

Compound Name2-amino-2-phenyl-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone;trihydrochloride
PubChem CID119903167
Molecular FormulaC19H30Cl3N5O
Molecular Weight450.84 g/mol
Exact Mass449.15
IUPAC Name2-amino-2-phenyl-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone;trihydrochloride
SMILESCc1nn(C)c(C)c1CN1CCN(C(=O)C(N)c2ccccc2)CC1.Cl.Cl.Cl
InChIInChI=1S/C19H27N5O.3ClH/c1-14-17(15(2)22(3)21-14)13-23-9-11-24(12-10-23)19(25)18(20)16-7-5-4-6-8-16;;;/h4-8,18H,9-13,20H2,1-3H3;3*1H
InChIKeyYYLIBFRIGMTAEK-UHFFFAOYSA-N
XLogP2.65
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.84
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-phenyl-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone;trihydrochloride?
The IUPAC name of 2-amino-2-phenyl-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone;trihydrochloride (CID 119903167) is 2-amino-2-phenyl-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone;trihydrochloride.
What is the SMILES notation for 2-amino-2-phenyl-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone;trihydrochloride?
The canonical SMILES for 2-amino-2-phenyl-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone;trihydrochloride is Cc1nn(C)c(C)c1CN1CCN(C(=O)C(N)c2ccccc2)CC1.Cl.Cl.Cl.
What is the InChIKey of 2-amino-2-phenyl-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone;trihydrochloride?
The InChIKey is YYLIBFRIGMTAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O.3ClH/c1-14-17(15(2)22(3)21-14)13-23-9-11-24(12-10-23)19(25)18(20)16-7-5-4-6-8-16;;;/h4-8,18H,9-13,20H2,1-3H3;3*1H.
What are the key properties of 2-amino-2-phenyl-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone;trihydrochloride?
2-amino-2-phenyl-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone;trihydrochloride has a molecular weight of 450.84 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-phenyl-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone;trihydrochloride is sourced from PubChem (CID 119903167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).